o-클로로톨루엔과 질소 분자의 충돌 시 에너지 전달과 결합 해리에 대한 연구
Energy Transfer and Bond Dissociation in the Collision of o-Chlorotoluene with Nitrogen Molecule
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초록
이 연구는 곡성고에서 진행하는 Research & Education (R&E) 과제로 수행되었다. o-클로로톨루엔(OCT) 과 질소 분자가 충돌 시 에너지 전달과 C-H 및 C-Cl 결합해리를 고전 궤적 과정을 통해 연구하였다. 진동적으로 들뜬 OCT 분자의 에너지 감소는 적었지만, OCT 의 총에너지량(ET) 5,000cm-1 ~ 30,000cm-1 사이에서 ET가 증가함에 따라 점차로 증가하였다. 분자 간 에너지 전달은 주로 진동-병진(V–T) 과 진동-진동(V–V) 전달 경로를 통해 일어났다. OCT의 에너지가 높게 들뜬 영역 (60,000 – 60,300 cm-1)에서는 C-H 와 C-Cl 신축 진동 사이의 분자내 에너지 전달을 통해 각 결합의 해리가 일어나게 된다. C-H 와 C-Cl 결합의 해리 확률은 10-5~10-1 정도이며, OCT의 진동 에너지가 증가함에 따라 확률도 지수적으로 증가하였다. 또한 C-Cl결합의 해리 반응 시간이 C-Hmethyl 결합의 해리 반응 시간보다 더 길게 나타났다.
Abstract
This study is based on Research and Education (R&E) project in Goksung high school. Energy flow and C–H and C–Cl bond dissociations in o-chlorotoluene(OCT) in collision with N2 is studied using classical trajectory procedures. The energy loss by the vibrationally excited OCT is small, but it increases with increasing total vibrational energy content ET of OCT between 5,000cm-1 and 30,000cm-1. Intermolecular energy transfer occurs mainly through vibration-translation(V–T) and vibration-vibration(V–V) pathways. The intramolecular energy flow between C–H and C–Cl stretching vibration in highly excited OCT (60000 – 60300 cm-1 ) leads to bond dissociation. The probabilities of C–H and C–Cl bond dissociation are 10-5~10-1 and increase exponentially with increasing vibrational excitation of OCT. On the other hand, the dissociation time of C-Cl bond is longer than that of C-Hmethylbond.
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